N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C14H15FN4 — CID 117102184

IUPACN-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESFc1cccc(Nc2ncnc3c2CCNCC3)c1
InChIInChI=1S/C14H15FN4/c15-10-2-1-3-11(8-10)19-14-12-4-6-16-7-5-13(12)17-9-18-14/h1-3,8-9,16H,4-7H2,(H,17,18,19)
InChIKeyAARVIGLGLCLBQH-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.05
Rot. Bonds2

About N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 117102184) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID117102184
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC NameN-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESFc1cccc(Nc2ncnc3c2CCNCC3)c1
InChIInChI=1S/C14H15FN4/c15-10-2-1-3-11(8-10)19-14-12-4-6-16-7-5-13(12)17-9-18-14/h1-3,8-9,16H,4-7H2,(H,17,18,19)
InChIKeyAARVIGLGLCLBQH-UHFFFAOYSA-N
XLogP2.05
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102186
3-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-ylamino)phenol
CID 117101697
N-(3-fluorophenyl)-2-methylsulfanyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102304
4-N-(3-fluorophenyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80761354
N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56917544
2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102232
N-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 59021462
2-(3-fluoroanilino)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136965807
5-bromo-N-(3-fluorophenyl)pyrimidin-4-amine
CID 66342584
N-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)-1,3-benzoxazol-6-amine
CID 115144765
N-(3-fluorophenyl)-8-methoxy-5,6-dihydro-[1]benzoxepino[2,3-d]pyrimidin-4-amine
CID 102156098
4-N-(3-fluorophenyl)-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80760533

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 117102184) is N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is Fc1cccc(Nc2ncnc3c2CCNCC3)c1.
What is the InChIKey of N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is AARVIGLGLCLBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c15-10-2-1-3-11(8-10)19-14-12-4-6-16-7-5-13(12)17-9-18-14/h1-3,8-9,16H,4-7H2,(H,17,18,19).
What are the key properties of N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 258.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 117102184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).