formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane

C20H31N7OS — CID 153330889

IUPACformaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane
SMILESC=O.CSC.[H]/N=C(C)/C=C\c1ncc(-c2cc(N3CC(C)CC(N)C3)ncn2)[nH]1
InChIInChI=1S/C17H23N7.C2H6S.CH2O/c1-11-5-13(19)9-24(8-11)17-6-14(21-10-22-17)15-7-20-16(23-15)4-3-12(2)18;1-3-2;1-2/h3-4,6-7,10-11,13,18H,5,8-9,19H2,1-2H3,(H,20,23);1-2H3;1H2/b4-3-,18-12+;;
InChIKeyWMZUHFJSFVGHSW-KIOQNJNXSA-N
MW417.58 g/mol
LogP2.89
Rot. Bonds4

About formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane

formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane (PubChem CID 153330889) has the molecular formula C20H31N7OS and a molecular weight of 417.58 g/mol. Its IUPAC name is formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane.

Molecular Properties

Compound Nameformaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane
PubChem CID153330889
Molecular FormulaC20H31N7OS
Molecular Weight417.58 g/mol
Exact Mass417.23
IUPAC Nameformaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane
SMILESC=O.CSC.[H]/N=C(C)/C=C\c1ncc(-c2cc(N3CC(C)CC(N)C3)ncn2)[nH]1
InChIInChI=1S/C17H23N7.C2H6S.CH2O/c1-11-5-13(19)9-24(8-11)17-6-14(21-10-22-17)15-7-20-16(23-15)4-3-12(2)18;1-3-2;1-2/h3-4,6-7,10-11,13,18H,5,8-9,19H2,1-2H3,(H,20,23);1-2H3;1H2/b4-3-,18-12+;;
InChIKeyWMZUHFJSFVGHSW-KIOQNJNXSA-N
XLogP2.89
TPSA124.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine;methylsulfanylmethane
CID 153330857
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-ethylpiperidin-3-amine
CID 153330858
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]methyl]methanesulfinamide
CID 139357690
(Z)-4-[5-(6-methylsulfanylpyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine
CID 139357791
(Z)-4-[5-(6-chloropyrimidin-4-yl)-1H-imidazol-2-yl]but-3-en-2-imine
CID 139357682
cyclopropanethiol;1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperidin-3-amine
CID 153330759
1-[4-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperazin-2-yl]-N-methylsulfanylmethanamine
CID 153331168
[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-6-methylpiperidin-3-yl]methanamine
CID 139358278
1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-2-methylpiperidin-3-amine
CID 139358377
[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-3-methylpyrrolidin-3-yl]methanamine;methanethiol
CID 153331146
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]methyl]methanesulfonamide
CID 139358569
N-[[1-[6-[2-[(Z)-4,4-difluoro-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]thiohydroxylamine
CID 153331238

Frequently Asked Questions

What is the IUPAC name of formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane?
The IUPAC name of formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane (CID 153330889) is formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane.
What is the SMILES notation for formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane?
The canonical SMILES for formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane is C=O.CSC.[H]/N=C(C)/C=C\c1ncc(-c2cc(N3CC(C)CC(N)C3)ncn2)[nH]1.
What is the InChIKey of formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane?
The InChIKey is WMZUHFJSFVGHSW-KIOQNJNXSA-N. The full InChI is InChI=1S/C17H23N7.C2H6S.CH2O/c1-11-5-13(19)9-24(8-11)17-6-14(21-10-22-17)15-7-20-16(23-15)4-3-12(2)18;1-3-2;1-2/h3-4,6-7,10-11,13,18H,5,8-9,19H2,1-2H3,(H,20,23);1-2H3;1H2/b4-3-,18-12+;;.
What are the key properties of formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane?
formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane has a molecular weight of 417.58 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;1-[6-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]pyrimidin-4-yl]-5-methylpiperidin-3-amine;methylsulfanylmethane is sourced from PubChem (CID 153330889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).