N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C19H25N5O — CID 56900440

IUPACN-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESc1cncc(CN2CCc3ncnc(NCC4CCCO4)c3CC2)c1
InChIInChI=1S/C19H25N5O/c1-3-15(11-20-7-1)13-24-8-5-17-18(6-9-24)22-14-23-19(17)21-12-16-4-2-10-25-16/h1,3,7,11,14,16H,2,4-6,8-10,12-13H2,(H,21,22,23)
InChIKeyNOKLZEUAOAYREO-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.06
Rot. Bonds5

About N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 56900440) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID56900440
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC NameN-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESc1cncc(CN2CCc3ncnc(NCC4CCCO4)c3CC2)c1
InChIInChI=1S/C19H25N5O/c1-3-15(11-20-7-1)13-24-8-5-17-18(6-9-24)22-14-23-19(17)21-12-16-4-2-10-25-16/h1,3,7,11,14,16H,2,4-6,8-10,12-13H2,(H,21,22,23)
InChIKeyNOKLZEUAOAYREO-UHFFFAOYSA-N
XLogP2.06
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 95892113
7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381378
6-methyl-4-[[(2S)-oxolan-2-yl]methylamino]-1-(pyridin-3-ylmethyl)pyridin-2-one
CID 51567844
2-chloro-N-(oxolan-2-ylmethyl)-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55513446
1,2-oxazol-3-yl-[4-(pyridin-3-ylmethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 56903682
9-(oxolan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecane
CID 134078868
1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea
CID 51428347
3-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 62254757
N-[[(2R)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 2067836
N-(oxolan-2-ylmethyl)-5-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylmethyl)pyrimidin-2-amine
CID 72887651
N-methyl-1-[4-(pyridin-3-ylmethyl)morpholin-2-yl]methanamine
CID 80502656
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 56900440) is N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is c1cncc(CN2CCc3ncnc(NCC4CCCO4)c3CC2)c1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is NOKLZEUAOAYREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-3-15(11-20-7-1)13-24-8-5-17-18(6-9-24)22-14-23-19(17)21-12-16-4-2-10-25-16/h1,3,7,11,14,16H,2,4-6,8-10,12-13H2,(H,21,22,23).
What are the key properties of N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 339.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56900440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).