(4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine

C22H19N3 — CID 174873057

IUPAC(4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine
SMILESNC1=Cc2ccc3c(c2[C@@H](c2ncccn2)C1)CCc1ccccc1-3
InChIInChI=1S/C22H19N3/c23-16-12-15-7-8-18-17-5-2-1-4-14(17)6-9-19(18)21(15)20(13-16)22-24-10-3-11-25-22/h1-5,7-8,10-12,20H,6,9,13,23H2/t20-/m0/s1
InChIKeyCIYYWINMDCCKAI-FQEVSTJZSA-N
MW325.42 g/mol
LogP4.08
Rot. Bonds1

About (4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine

(4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine (PubChem CID 174873057) has the molecular formula C22H19N3 and a molecular weight of 325.42 g/mol. Its IUPAC name is (4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine.

Molecular Properties

Compound Name(4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine
PubChem CID174873057
Molecular FormulaC22H19N3
Molecular Weight325.42 g/mol
Exact Mass325.16
IUPAC Name(4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine
SMILESNC1=Cc2ccc3c(c2[C@@H](c2ncccn2)C1)CCc1ccccc1-3
InChIInChI=1S/C22H19N3/c23-16-12-15-7-8-18-17-5-2-1-4-14(17)6-9-19(18)21(15)20(13-16)22-24-10-3-11-25-22/h1-5,7-8,10-12,20H,6,9,13,23H2/t20-/m0/s1
InChIKeyCIYYWINMDCCKAI-FQEVSTJZSA-N
XLogP4.08
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,2,3,4,5,6-hexahydrochrysen-2-yl)pyrimidine
CID 174535292
3,4,5,6-tetrahydrochrysen-3-ylmethanamine
CID 174311075
2-(2-methoxy-1,4,5,6-tetrahydrochrysen-5-yl)pyrimidine
CID 174532474
7H-purine;3,4,5,6-tetrahydrochrysene
CID 175316271
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
9,10-dihydrophenanthrene;methane
CID 174728506
tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate
CID 175318145
3,4,5,6-tetrahydro-2H-chrysen-1-one
CID 14148821
9,10-dihydrophenanthrene;ethane
CID 143759681
1-bromo-9,10-dihydrophenanthrene
CID 147917753
1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene
CID 174480869
4-piperidin-1-yl-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 56950109

Frequently Asked Questions

What is the IUPAC name of (4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine?
The IUPAC name of (4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine (CID 174873057) is (4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine.
What is the SMILES notation for (4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine?
The canonical SMILES for (4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine is NC1=Cc2ccc3c(c2[C@@H](c2ncccn2)C1)CCc1ccccc1-3.
What is the InChIKey of (4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine?
The InChIKey is CIYYWINMDCCKAI-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19N3/c23-16-12-15-7-8-18-17-5-2-1-4-14(17)6-9-19(18)21(15)20(13-16)22-24-10-3-11-25-22/h1-5,7-8,10-12,20H,6,9,13,23H2/t20-/m0/s1.
What are the key properties of (4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine?
(4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine has a molecular weight of 325.42 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-pyrimidin-2-yl-3,4,5,6-tetrahydrochrysen-2-amine is sourced from PubChem (CID 174873057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).