1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C16H20BrN5O — CID 143612044

IUPAC1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(N)nc3c2C=C(Br)C=CC3)CC1
InChIInChI=1S/C16H20BrN5O/c1-2-14(23)21-6-8-22(9-7-21)15-12-10-11(17)4-3-5-13(12)19-16(18)20-15/h3-4,10H,2,5-9H2,1H3,(H2,18,19,20)
InChIKeyUBIFMBIJTJXJIJ-UHFFFAOYSA-N
MW378.27 g/mol
LogP1.97
Rot. Bonds2

About 1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 143612044) has the molecular formula C16H20BrN5O and a molecular weight of 378.27 g/mol. Its IUPAC name is 1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID143612044
Molecular FormulaC16H20BrN5O
Molecular Weight378.27 g/mol
Exact Mass377.09
IUPAC Name1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(N)nc3c2C=C(Br)C=CC3)CC1
InChIInChI=1S/C16H20BrN5O/c1-2-14(23)21-6-8-22(9-7-21)15-12-10-11(17)4-3-5-13(12)19-16(18)20-15/h3-4,10H,2,5-9H2,1H3,(H2,18,19,20)
InChIKeyUBIFMBIJTJXJIJ-UHFFFAOYSA-N
XLogP1.97
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-amino-7-(4-fluorophenyl)-5H-cyclohepta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 143612057
(Z)-2-amino-3-[1-(6-bromo-3-chloro-5-fluoro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596006
(E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
CID 172596316
(E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
CID 172596514
6-Bromo-2-(ethylamino)-4-methyl-8-(2-piperidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
CID 57448430
6-Bromo-2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-8-ethyl-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 68964700
2-Amino-4,6-dimethyl-8-(2-piperidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
CID 71129507
(3E,5Z)-1-[2-amino-4-(butylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylhepta-3,5-dien-1-one
CID 89752454
N-[1-(7,8-dihydroquinazolin-4-yl)piperidin-4-yl]butanamide
CID 123516261
4,8-Diethyl-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 123886165
1-[(3R)-3-[[6-methyl-5-[(Z)-pent-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 132126381
2-(Ethylamino)-4,6-dimethyl-8-(2-piperidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
CID 137384116

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 143612044) is 1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(N)nc3c2C=C(Br)C=CC3)CC1.
What is the InChIKey of 1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is UBIFMBIJTJXJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5O/c1-2-14(23)21-6-8-22(9-7-21)15-12-10-11(17)4-3-5-13(12)19-16(18)20-15/h3-4,10H,2,5-9H2,1H3,(H2,18,19,20).
What are the key properties of 1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 378.27 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 143612044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).