1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol

C11H15F3N4O — CID 56919132

IUPAC1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol
SMILESOC(CNc1ncnc2c1CCNCC2)C(F)(F)F
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)9(19)5-16-10-7-1-3-15-4-2-8(7)17-6-18-10/h6,9,15,19H,1-5H2,(H,16,17,18)
InChIKeyJRMFWCLIUHNUJI-UHFFFAOYSA-N
MW276.26 g/mol
LogP0.50
Rot. Bonds3

About 1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol

1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol (PubChem CID 56919132) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol
PubChem CID56919132
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC Name1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol
SMILESOC(CNc1ncnc2c1CCNCC2)C(F)(F)F
InChIInChI=1S/C11H15F3N4O/c12-11(13,14)9(19)5-16-10-7-1-3-15-4-2-8(7)17-6-18-10/h6,9,15,19H,1-5H2,(H,16,17,18)
InChIKeyJRMFWCLIUHNUJI-UHFFFAOYSA-N
XLogP0.50
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol with MolForge

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Related Compounds

3-[(2-cyclopentyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-1,1,1-trifluoro-2-propanol dihydrochloride
CID 56912774
1,1,1-trifluoro-3-[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-2-propanol dihydrochloride
CID 56904691
7-(2-methoxyethyl)-N,N-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97404846
N-cyclopropyl-7-(2-methoxyethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516452
N-Isopropyl-6,7,8,9-Tetrahydro-5H-Pyrimido[4,5-D]Azepin-4-Amine
CID 97516494
7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516497
4-(6,7,8,9-Tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine
CID 97516695
1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol
CID 56902515
1-[(2-Amino-6-ethyl-5-methylpyrimidin-4-YL)amino]-3-(dimethylamino)propan-2-OL
CID 72863959
N-cyclobutyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 118742541
7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 118744498
2-(2,2-difluoroethoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 138671270

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol (CID 56919132) is 1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol is OC(CNc1ncnc2c1CCNCC2)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol?
The InChIKey is JRMFWCLIUHNUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O/c12-11(13,14)9(19)5-16-10-7-1-3-15-4-2-8(7)17-6-18-10/h6,9,15,19H,1-5H2,(H,16,17,18).
What are the key properties of 1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol?
1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol has a molecular weight of 276.26 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol is sourced from PubChem (CID 56919132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).