2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide

C19H29F2N5O3 — CID 71237629

IUPAC2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCC(OC(F)F)CC2)nc1N[C@@H]1CCCC[C@H](O)C1
InChIInChI=1S/C19H29F2N5O3/c20-18(21)29-14-7-5-11(6-8-14)25-19-23-10-15(16(22)28)17(26-19)24-12-3-1-2-4-13(27)9-12/h10-14,18,27H,1-9H2,(H2,22,28)(H2,23,24,25,26)/t11?,12-,13+,14?/m1/s1
InChIKeyWMQFXLZOTYPLFR-DKNRTOFZSA-N
MW413.47 g/mol
LogP2.64
Rot. Bonds7

About 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide

2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide (PubChem CID 71237629) has the molecular formula C19H29F2N5O3 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide
PubChem CID71237629
Molecular FormulaC19H29F2N5O3
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC Name2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(NC2CCC(OC(F)F)CC2)nc1N[C@@H]1CCCC[C@H](O)C1
InChIInChI=1S/C19H29F2N5O3/c20-18(21)29-14-7-5-11(6-8-14)25-19-23-10-15(16(22)28)17(26-19)24-12-3-1-2-4-13(27)9-12/h10-14,18,27H,1-9H2,(H2,22,28)(H2,23,24,25,26)/t11?,12-,13+,14?/m1/s1
InChIKeyWMQFXLZOTYPLFR-DKNRTOFZSA-N
XLogP2.64
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide (CID 71237629) is 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide is NC(=O)c1cnc(NC2CCC(OC(F)F)CC2)nc1N[C@@H]1CCCC[C@H](O)C1.
What is the InChIKey of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide?
The InChIKey is WMQFXLZOTYPLFR-DKNRTOFZSA-N. The full InChI is InChI=1S/C19H29F2N5O3/c20-18(21)29-14-7-5-11(6-8-14)25-19-23-10-15(16(22)28)17(26-19)24-12-3-1-2-4-13(27)9-12/h10-14,18,27H,1-9H2,(H2,22,28)(H2,23,24,25,26)/t11?,12-,13+,14?/m1/s1.
What are the key properties of 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide?
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71237629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).