N'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide

C22H30N4O3 — CID 140541459

IUPACN'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide
SMILESO=C(c1cncnc1[C@H]1CCCO1)N(NC1CC1)C1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C22H30N4O3/c27-21(17-11-23-12-24-19(17)18-2-1-5-29-18)26(25-16-3-4-16)20-14-6-13-7-15(20)10-22(28,8-13)9-14/h11-16,18,20,25,28H,1-10H2/t13?,14?,15?,18-,20?,22?/m1/s1
InChIKeyUSBLAYGGWTVHJQ-ONPOQZBESA-N
MW398.51 g/mol
LogP2.38
Rot. Bonds5

About N'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide

N'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide (PubChem CID 140541459) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide.

Molecular Properties

Compound NameN'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide
PubChem CID140541459
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide
SMILESO=C(c1cncnc1[C@H]1CCCO1)N(NC1CC1)C1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C22H30N4O3/c27-21(17-11-23-12-24-19(17)18-2-1-5-29-18)26(25-16-3-4-16)20-14-6-13-7-15(20)10-22(28,8-13)9-14/h11-16,18,20,25,28H,1-10H2/t13?,14?,15?,18-,20?,22?/m1/s1
InChIKeyUSBLAYGGWTVHJQ-ONPOQZBESA-N
XLogP2.38
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide?
The IUPAC name of N'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide (CID 140541459) is N'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide.
What is the SMILES notation for N'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide?
The canonical SMILES for N'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide is O=C(c1cncnc1[C@H]1CCCO1)N(NC1CC1)C1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of N'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide?
The InChIKey is USBLAYGGWTVHJQ-ONPOQZBESA-N. The full InChI is InChI=1S/C22H30N4O3/c27-21(17-11-23-12-24-19(17)18-2-1-5-29-18)26(25-16-3-4-16)20-14-6-13-7-15(20)10-22(28,8-13)9-14/h11-16,18,20,25,28H,1-10H2/t13?,14?,15?,18-,20?,22?/m1/s1.
What are the key properties of N'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide?
N'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide has a molecular weight of 398.51 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopropyl-N-(5-hydroxy-2-adamantyl)-4-[(2R)-oxolan-2-yl]pyrimidine-5-carbohydrazide is sourced from PubChem (CID 140541459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).