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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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).