N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide

C22H32N4O4 — CID 52911312

IUPACN-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide
SMILESCC(C)Oc1nc(N[C@H]2CCOC2)ncc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C22H32N4O4/c1-12(2)30-20-17(10-23-21(26-20)24-16-3-4-29-11-16)19(27)25-18-14-5-13-6-15(18)9-22(28,7-13)8-14/h10,12-16,18,28H,3-9,11H2,1-2H3,(H,25,27)(H,23,24,26)/t13?,14?,15?,16-,18?,22?/m0/s1
InChIKeyGQBVRCDDSNTLFU-DNRUVQCQSA-N
MW416.52 g/mol
LogP2.13
Rot. Bonds6

About N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide

N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide (PubChem CID 52911312) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide
PubChem CID52911312
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide
SMILESCC(C)Oc1nc(N[C@H]2CCOC2)ncc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C22H32N4O4/c1-12(2)30-20-17(10-23-21(26-20)24-16-3-4-29-11-16)19(27)25-18-14-5-13-6-15(18)9-22(28,7-13)8-14/h10,12-16,18,28H,3-9,11H2,1-2H3,(H,25,27)(H,23,24,26)/t13?,14?,15?,16-,18?,22?/m0/s1
InChIKeyGQBVRCDDSNTLFU-DNRUVQCQSA-N
XLogP2.13
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 44252043
CID 44252043
CID 52912040
CID 52912040
CID 52912042
CID 52912042
CID 52912091
CID 52912091
CID 52912092
CID 52912092
CID 52912093
CID 52912093
CID 52912094
CID 52912094
CID 52912144
CID 52912144
CID 57916480
CID 57916480
CID 67087376
CID 67087376
CID 52911313
CID 52911313
CID 52911314
CID 52911314

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide (CID 52911312) is N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide is CC(C)Oc1nc(N[C@H]2CCOC2)ncc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide?
The InChIKey is GQBVRCDDSNTLFU-DNRUVQCQSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-12(2)30-20-17(10-23-21(26-20)24-16-3-4-29-11-16)19(27)25-18-14-5-13-6-15(18)9-22(28,7-13)8-14/h10,12-16,18,28H,3-9,11H2,1-2H3,(H,25,27)(H,23,24,26)/t13?,14?,15?,16-,18?,22?/m0/s1.
What are the key properties of N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide?
N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propan-2-yloxypyrimidine-5-carboxamide is sourced from PubChem (CID 52911312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).