N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C19H31N5O — CID 95862918

IUPACN-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCN1CC[C@H](CNc2ncnc3c2CCN(C2CCOCC2)CC3)C1
InChIInChI=1S/C19H31N5O/c1-23-7-2-15(13-23)12-20-19-17-3-8-24(16-5-10-25-11-6-16)9-4-18(17)21-14-22-19/h14-16H,2-13H2,1H3,(H,20,21,22)/t15-/m1/s1
InChIKeyKKKFRPXWUKZAMJ-OAHLLOKOSA-N
MW345.49 g/mol
LogP1.42
Rot. Bonds4

About N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 95862918) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID95862918
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC NameN-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCN1CC[C@H](CNc2ncnc3c2CCN(C2CCOCC2)CC3)C1
InChIInChI=1S/C19H31N5O/c1-23-7-2-15(13-23)12-20-19-17-3-8-24(16-5-10-25-11-6-16)9-4-18(17)21-14-22-19/h14-16H,2-13H2,1H3,(H,20,21,22)/t15-/m1/s1
InChIKeyKKKFRPXWUKZAMJ-OAHLLOKOSA-N
XLogP1.42
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 95862918) is N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CN1CC[C@H](CNc2ncnc3c2CCN(C2CCOCC2)CC3)C1.
What is the InChIKey of N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is KKKFRPXWUKZAMJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H31N5O/c1-23-7-2-15(13-23)12-20-19-17-3-8-24(16-5-10-25-11-6-16)9-4-18(17)21-14-22-19/h14-16H,2-13H2,1H3,(H,20,21,22)/t15-/m1/s1.
What are the key properties of N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 345.49 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 95862918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).