N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C18H23N5O2 — CID 46985591

IUPACN-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1ccc(-c2nc3c(c(NCC4COCCO4)n2)CCNCC3)nc1
InChIInChI=1S/C18H23N5O2/c1-2-6-20-16(3-1)18-22-15-5-8-19-7-4-14(15)17(23-18)21-11-13-12-24-9-10-25-13/h1-3,6,13,19H,4-5,7-12H2,(H,21,22,23)
InChIKeyYASJKPXNCTVKFH-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.05
Rot. Bonds4

About N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 46985591) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID46985591
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1ccc(-c2nc3c(c(NCC4COCCO4)n2)CCNCC3)nc1
InChIInChI=1S/C18H23N5O2/c1-2-6-20-16(3-1)18-22-15-5-8-19-7-4-14(15)17(23-18)21-11-13-12-24-9-10-25-13/h1-3,6,13,19H,4-5,7-12H2,(H,21,22,23)
InChIKeyYASJKPXNCTVKFH-UHFFFAOYSA-N
XLogP1.05
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95046220
N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 50959211
N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56740936
N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 95193387
N-[2-(oxan-2-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 70722134
2-[[(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]methyl]cyclopentan-1-ol
CID 133324076
2-benzyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 59312322
N-ethyl-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 63351510
1-[2-[(2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]pyrrolidin-2-one
CID 50982829
2-methyl-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70747193
2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide
CID 54908353
2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70777142

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 46985591) is N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is c1ccc(-c2nc3c(c(NCC4COCCO4)n2)CCNCC3)nc1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is YASJKPXNCTVKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-2-6-20-16(3-1)18-22-15-5-8-19-7-4-14(15)17(23-18)21-11-13-12-24-9-10-25-13/h1-3,6,13,19H,4-5,7-12H2,(H,21,22,23).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 341.42 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 46985591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).