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

C22H32N4O4 — CID 52911313

IUPACN-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propoxypyrimidine-5-carboxamide
SMILESCCCOc1nc(N[C@H]2CCOC2)ncc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C22H32N4O4/c1-2-4-30-20-17(11-23-21(26-20)24-16-3-5-29-12-16)19(27)25-18-14-6-13-7-15(18)10-22(28,8-13)9-14/h11,13-16,18,28H,2-10,12H2,1H3,(H,25,27)(H,23,24,26)/t13?,14?,15?,16-,18?,22?/m0/s1
InChIKeyOBWGHSIELBFHGY-DNRUVQCQSA-N
MW416.52 g/mol
LogP2.14
Rot. Bonds7

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

N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propoxypyrimidine-5-carboxamide (PubChem CID 52911313) 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-propoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propoxypyrimidine-5-carboxamide
PubChem CID52911313
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC NameN-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propoxypyrimidine-5-carboxamide
SMILESCCCOc1nc(N[C@H]2CCOC2)ncc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C22H32N4O4/c1-2-4-30-20-17(11-23-21(26-20)24-16-3-5-29-12-16)19(27)25-18-14-6-13-7-15(18)10-22(28,8-13)9-14/h11,13-16,18,28H,2-10,12H2,1H3,(H,25,27)(H,23,24,26)/t13?,14?,15?,16-,18?,22?/m0/s1
InChIKeyOBWGHSIELBFHGY-DNRUVQCQSA-N
XLogP2.14
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propoxypyrimidine-5-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propoxypyrimidine-5-carboxamide (CID 52911313) is N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propoxypyrimidine-5-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propoxypyrimidine-5-carboxamide is CCCOc1nc(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-propoxypyrimidine-5-carboxamide?
The InChIKey is OBWGHSIELBFHGY-DNRUVQCQSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-2-4-30-20-17(11-23-21(26-20)24-16-3-5-29-12-16)19(27)25-18-14-6-13-7-15(18)10-22(28,8-13)9-14/h11,13-16,18,28H,2-10,12H2,1H3,(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-propoxypyrimidine-5-carboxamide?
N-(5-hydroxy-2-adamantyl)-2-[[(3S)-oxolan-3-yl]amino]-4-propoxypyrimidine-5-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 2.14, 7 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-propoxypyrimidine-5-carboxamide is sourced from PubChem (CID 52911313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).