5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine

C23H32N6O2 — CID 146188033

IUPAC5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine
SMILES[H]/N=C/c1c(N)nc(OCC2CCOCC2)nc1NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C23H32N6O2/c24-13-20-21(25)27-23(31-16-19-7-11-30-12-8-19)28-22(20)26-14-17-3-5-18(6-4-17)15-29-9-1-2-10-29/h3-6,13,19,24H,1-2,7-12,14-16H2,(H3,25,26,27,28)/b24-13+
InChIKeyWJEFODQZVJNVIN-ZMOGYAJESA-N
MW424.55 g/mol
LogP3.07
Rot. Bonds9

About 5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine

5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine (PubChem CID 146188033) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine
PubChem CID146188033
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine
SMILES[H]/N=C/c1c(N)nc(OCC2CCOCC2)nc1NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C23H32N6O2/c24-13-20-21(25)27-23(31-16-19-7-11-30-12-8-19)28-22(20)26-14-17-3-5-18(6-4-17)15-29-9-1-2-10-29/h3-6,13,19,24H,1-2,7-12,14-16H2,(H3,25,26,27,28)/b24-13+
InChIKeyWJEFODQZVJNVIN-ZMOGYAJESA-N
XLogP3.07
TPSA109.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.07
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

[4-amino-5-methanimidoyl-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidin-2-yl] methanesulfinate
CID 146187733
2-chloro-5-methanimidoyl-6-N-[(4-methoxyphenyl)methyl]-4-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 139540662
N-[5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]formamide
CID 139495291
4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxy-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pyrimidine-5-carbaldehyde
CID 149353681
2-(oxolan-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 131902739
4-[[[2-(2-hydroxyethoxy)-5-methanimidoyl-6-(methylamino)pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 156555412
4-(morpholin-4-ylmethyl)aniline;4-(piperidin-1-ylmethyl)aniline
CID 159454325
ethyl N-[2-amino-3-nitro-6-(oxan-4-ylmethoxy)-4-pyridinyl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]carbamate
CID 58234539
[4-(pyrrolidin-1-ylmethyl)phenyl]methylhydrazine
CID 53275144
1-piperidin-4-yl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]methanamine
CID 83962788
N-[[2-chloro-7-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-1-(oxan-4-yl)methanamine
CID 166871362
N-methoxy-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 117345350

Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine (CID 146188033) is 5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine is [H]/N=C/c1c(N)nc(OCC2CCOCC2)nc1NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?
The InChIKey is WJEFODQZVJNVIN-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H32N6O2/c24-13-20-21(25)27-23(31-16-19-7-11-30-12-8-19)28-22(20)26-14-17-3-5-18(6-4-17)15-29-9-1-2-10-29/h3-6,13,19,24H,1-2,7-12,14-16H2,(H3,25,26,27,28)/b24-13+.
What are the key properties of 5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine?
5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine has a molecular weight of 424.55 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-2-(oxan-4-ylmethoxy)-4-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 146188033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).