N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C22H25N5OS — CID 145104938

IUPACN-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESC=N/C(=C\SCNC1=NCCCN1)c1cccc(-c2ccc3c(c2)CCCO3)n1
InChIInChI=1S/C22H25N5OS/c1-23-20(14-29-15-26-22-24-10-4-11-25-22)19-7-2-6-18(27-19)16-8-9-21-17(13-16)5-3-12-28-21/h2,6-9,13-14H,1,3-5,10-12,15H2,(H2,24,25,26)/b20-14-
InChIKeyGUXIGZDSQIHQLY-ZHZULCJRSA-N
MW407.54 g/mol
LogP3.70
Rot. Bonds6

About N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145104938) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID145104938
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESC=N/C(=C\SCNC1=NCCCN1)c1cccc(-c2ccc3c(c2)CCCO3)n1
InChIInChI=1S/C22H25N5OS/c1-23-20(14-29-15-26-22-24-10-4-11-25-22)19-7-2-6-18(27-19)16-8-9-21-17(13-16)5-3-12-28-21/h2,6-9,13-14H,1,3-5,10-12,15H2,(H2,24,25,26)/b20-14-
InChIKeyGUXIGZDSQIHQLY-ZHZULCJRSA-N
XLogP3.70
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine with MolForge

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Related Compounds

N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145105124
N-[[(Z)-2-cyclohexyl-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 145105022
6-[4-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]phenyl]-3,4-dihydro-2H-chromene
CID 71339532
4-[(Z)-1-(methylideneamino)-2-[(2-methyl-3-pyridinyl)methylsulfanyl]ethenyl]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-thiazol-2-amine
CID 145104358
N-[(3-chlorophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110913998
2-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-4-ol
CID 116889808
4-(3,4-dihydro-2H-chromen-6-yl)-2-methoxypyrimidine
CID 116903796
[4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanol
CID 116867444
[3-(3,4-dihydro-2H-chromen-6-yl)-1H-pyrazol-5-yl]methanamine
CID 82474070
4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-amine
CID 6504218
N-[6-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridinyl]-2-(methylamino)acetamide
CID 120704421
1-[3-(3,4-dihydro-2H-chromen-6-yl)phenyl]ethanone
CID 54910642

Frequently Asked Questions

What is the IUPAC name of N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145104938) is N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine is C=N/C(=C\SCNC1=NCCCN1)c1cccc(-c2ccc3c(c2)CCCO3)n1.
What is the InChIKey of N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is GUXIGZDSQIHQLY-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-23-20(14-29-15-26-22-24-10-4-11-25-22)19-7-2-6-18(27-19)16-8-9-21-17(13-16)5-3-12-28-21/h2,6-9,13-14H,1,3-5,10-12,15H2,(H2,24,25,26)/b20-14-.
What are the key properties of N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 407.54 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(Z)-2-[6-(3,4-dihydro-2H-chromen-6-yl)-2-pyridinyl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145104938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).