(4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C13H19BrN4 — CID 97061975

IUPAC(4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CC[C@@H]2[C@H](CCCN2c2ncncc2Br)C1
InChIInChI=1S/C13H19BrN4/c1-17-6-4-12-10(8-17)3-2-5-18(12)13-11(14)7-15-9-16-13/h7,9-10,12H,2-6,8H2,1H3/t10-,12-/m1/s1
InChIKeyDEZMKRXJFWVXIL-ZYHUDNBSSA-N
MW311.23 g/mol
LogP2.16
Rot. Bonds1

About (4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

(4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 97061975) has the molecular formula C13H19BrN4 and a molecular weight of 311.23 g/mol. Its IUPAC name is (4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name(4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID97061975
Molecular FormulaC13H19BrN4
Molecular Weight311.23 g/mol
Exact Mass310.08
IUPAC Name(4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CC[C@@H]2[C@H](CCCN2c2ncncc2Br)C1
InChIInChI=1S/C13H19BrN4/c1-17-6-4-12-10(8-17)3-2-5-18(12)13-11(14)7-15-9-16-13/h7,9-10,12H,2-6,8H2,1H3/t10-,12-/m1/s1
InChIKeyDEZMKRXJFWVXIL-ZYHUDNBSSA-N
XLogP2.16
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine with MolForge

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Related Compounds

1-(5-bromopyrimidin-4-yl)-2-methylazepane
CID 66321136
5-bromo-4-(2-pyridin-4-ylpyrrolidin-1-yl)pyrimidine
CID 66340176
4-(2-cyclopentylpyrrolidin-1-yl)pyrimidin-5-amine
CID 79916235
1-(3-bromo-5-methyl-2-pyridinyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 105367974
5-bromo-4-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidine
CID 99856575
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pyrimidine-5-carbonitrile
CID 112755060
1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane
CID 116638846
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid
CID 114214472
5-bromo-4-(3-methoxypiperidin-1-yl)pyrimidine
CID 103779967
5-bromo-4-[3-(2-chloroethyl)piperidin-1-yl]pyrimidine
CID 66320965
5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 128969802
1-(6-chloro-2-cyclopropylpyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 133421150

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of (4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 97061975) is (4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for (4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for (4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CN1CC[C@@H]2[C@H](CCCN2c2ncncc2Br)C1.
What is the InChIKey of (4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is DEZMKRXJFWVXIL-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H19BrN4/c1-17-6-4-12-10(8-17)3-2-5-18(12)13-11(14)7-15-9-16-13/h7,9-10,12H,2-6,8H2,1H3/t10-,12-/m1/s1.
What are the key properties of (4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
(4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 311.23 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-(5-bromopyrimidin-4-yl)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 97061975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).