2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one

C32H41N3O3 — CID 163222420

IUPAC2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one
SMILESCC1(C)CC(=O)N([C@H]2c3cc(C(=O)CCC[C@H]4CC(C)(C)Oc5ccccc54)ccc3CC2(C)C)C(N)=N1
InChIInChI=1S/C32H41N3O3/c1-30(2)17-22-15-14-20(16-24(22)28(30)35-27(37)19-31(3,4)34-29(35)33)25(36)12-9-10-21-18-32(5,6)38-26-13-8-7-11-23(21)26/h7-8,11,13-16,21,28H,9-10,12,17-19H2,1-6H3,(H2,33,34)/t21-,28-/m0/s1
InChIKeyPBXRRNGPOXJYBX-KMRXNPHXSA-N
MW515.70 g/mol
LogP6.33
Rot. Bonds6

About 2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one

2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 163222420) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is 2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one
PubChem CID163222420
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC Name2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one
SMILESCC1(C)CC(=O)N([C@H]2c3cc(C(=O)CCC[C@H]4CC(C)(C)Oc5ccccc54)ccc3CC2(C)C)C(N)=N1
InChIInChI=1S/C32H41N3O3/c1-30(2)17-22-15-14-20(16-24(22)28(30)35-27(37)19-31(3,4)34-29(35)33)25(36)12-9-10-21-18-32(5,6)38-26-13-8-7-11-23(21)26/h7-8,11,13-16,21,28H,9-10,12,17-19H2,1-6H3,(H2,33,34)/t21-,28-/m0/s1
InChIKeyPBXRRNGPOXJYBX-KMRXNPHXSA-N
XLogP6.33
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one (CID 163222420) is 2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one is CC1(C)CC(=O)N([C@H]2c3cc(C(=O)CCC[C@H]4CC(C)(C)Oc5ccccc54)ccc3CC2(C)C)C(N)=N1.
What is the InChIKey of 2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is PBXRRNGPOXJYBX-KMRXNPHXSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-30(2)17-22-15-14-20(16-24(22)28(30)35-27(37)19-31(3,4)34-29(35)33)25(36)12-9-10-21-18-32(5,6)38-26-13-8-7-11-23(21)26/h7-8,11,13-16,21,28H,9-10,12,17-19H2,1-6H3,(H2,33,34)/t21-,28-/m0/s1.
What are the key properties of 2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one?
2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 515.70 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1R)-6-[4-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanoyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]-6,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 163222420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).