N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C17H28N4O — CID 50955778

IUPACN-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCOC[C@H]1CCC[C@H]1Nc1nc(C)nc2c1CCN(C)CC2
InChIInChI=1S/C17H28N4O/c1-12-18-16-8-10-21(2)9-7-14(16)17(19-12)20-15-6-4-5-13(15)11-22-3/h13,15H,4-11H2,1-3H3,(H,18,19,20)/t13-,15-/m1/s1
InChIKeyHTALUIRKOSOQNJ-UKRRQHHQSA-N
MW304.44 g/mol
LogP2.04
Rot. Bonds4

About N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 50955778) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID50955778
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC NameN-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCOC[C@H]1CCC[C@H]1Nc1nc(C)nc2c1CCN(C)CC2
InChIInChI=1S/C17H28N4O/c1-12-18-16-8-10-21(2)9-7-14(16)17(19-12)20-15-6-4-5-13(15)11-22-3/h13,15H,4-11H2,1-3H3,(H,18,19,20)/t13-,15-/m1/s1
InChIKeyHTALUIRKOSOQNJ-UKRRQHHQSA-N
XLogP2.04
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 50955778) is N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is COC[C@H]1CCC[C@H]1Nc1nc(C)nc2c1CCN(C)CC2.
What is the InChIKey of N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is HTALUIRKOSOQNJ-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H28N4O/c1-12-18-16-8-10-21(2)9-7-14(16)17(19-12)20-15-6-4-5-13(15)11-22-3/h13,15H,4-11H2,1-3H3,(H,18,19,20)/t13-,15-/m1/s1.
What are the key properties of N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 304.44 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]-2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 50955778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).