trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

C27H30F3N5O4 — CID 166591124

IUPACtrans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
SMILESCOc1cncc(C([C@@H]2C[C@H]2C(=O)N[C@H]2C[C@H](C(F)(F)F)Oc3ccccc32)N2C(=O)CC(C)(C)N=C2N)c1
InChIInChI=1S/C27H30F3N5O4/c1-26(2)11-22(36)35(25(31)34-26)23(14-8-15(38-3)13-32-12-14)17-9-18(17)24(37)33-19-10-21(27(28,29)30)39-20-7-5-4-6-16(19)20/h4-8,12-13,17-19,21,23H,9-11H2,1-3H3,(H2,31,34)(H,33,37)/t17-,18-,19+,21-,23?/m1/s1
InChIKeyQUVUGVMJCUANCJ-KUOHHNPRSA-N
MW545.56 g/mol
LogP3.66
Rot. Bonds6

About trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 166591124) has the molecular formula C27H30F3N5O4 and a molecular weight of 545.56 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
PubChem CID166591124
Molecular FormulaC27H30F3N5O4
Molecular Weight545.56 g/mol
Exact Mass545.22
IUPAC Nametrans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
SMILESCOc1cncc(C([C@@H]2C[C@H]2C(=O)N[C@H]2C[C@H](C(F)(F)F)Oc3ccccc32)N2C(=O)CC(C)(C)N=C2N)c1
InChIInChI=1S/C27H30F3N5O4/c1-26(2)11-22(36)35(25(31)34-26)23(14-8-15(38-3)13-32-12-14)17-9-18(17)24(37)33-19-10-21(27(28,29)30)39-20-7-5-4-6-16(19)20/h4-8,12-13,17-19,21,23H,9-11H2,1-3H3,(H2,31,34)(H,33,37)/t17-,18-,19+,21-,23?/m1/s1
InChIKeyQUVUGVMJCUANCJ-KUOHHNPRSA-N
XLogP3.66
TPSA119.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (CID 166591124) is trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is COc1cncc(C([C@@H]2C[C@H]2C(=O)N[C@H]2C[C@H](C(F)(F)F)Oc3ccccc32)N2C(=O)CC(C)(C)N=C2N)c1.
What is the InChIKey of trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
The InChIKey is QUVUGVMJCUANCJ-KUOHHNPRSA-N. The full InChI is InChI=1S/C27H30F3N5O4/c1-26(2)11-22(36)35(25(31)34-26)23(14-8-15(38-3)13-32-12-14)17-9-18(17)24(37)33-19-10-21(27(28,29)30)39-20-7-5-4-6-16(19)20/h4-8,12-13,17-19,21,23H,9-11H2,1-3H3,(H2,31,34)(H,33,37)/t17-,18-,19+,21-,23?/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(5-methoxy-3-pyridinyl)methyl]-N-[(2R,4S)-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166591124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).