N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C17H29N5O — CID 95871827

IUPACN-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCOCCN1CC[C@H](CNc2nc(C)nc3c2CCNCC3)C1
InChIInChI=1S/C17H29N5O/c1-13-20-16-4-7-18-6-3-15(16)17(21-13)19-11-14-5-8-22(12-14)9-10-23-2/h14,18H,3-12H2,1-2H3,(H,19,20,21)/t14-/m1/s1
InChIKeyPZSLETRKAMXKRH-CQSZACIVSA-N
MW319.45 g/mol
LogP0.85
Rot. Bonds6

About N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 95871827) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID95871827
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC NameN-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCOCCN1CC[C@H](CNc2nc(C)nc3c2CCNCC3)C1
InChIInChI=1S/C17H29N5O/c1-13-20-16-4-7-18-6-3-15(16)17(21-13)19-11-14-5-8-22(12-14)9-10-23-2/h14,18H,3-12H2,1-2H3,(H,19,20,21)/t14-/m1/s1
InChIKeyPZSLETRKAMXKRH-CQSZACIVSA-N
XLogP0.85
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 95871827) is N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is COCCN1CC[C@H](CNc2nc(C)nc3c2CCNCC3)C1.
What is the InChIKey of N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is PZSLETRKAMXKRH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H29N5O/c1-13-20-16-4-7-18-6-3-15(16)17(21-13)19-11-14-5-8-22(12-14)9-10-23-2/h14,18H,3-12H2,1-2H3,(H,19,20,21)/t14-/m1/s1.
What are the key properties of N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 319.45 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 95871827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).