1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea

C21H33N5O2 — CID 137001785

IUPAC1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea
SMILESCc1cc(=O)[nH]c(NCCNC(=O)NC(C)(C)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H33N5O2/c1-13-6-17(27)25-18(24-13)22-4-5-23-19(28)26-20(2,3)21-10-14-7-15(11-21)9-16(8-14)12-21/h6,14-16H,4-5,7-12H2,1-3H3,(H2,23,26,28)(H2,22,24,25,27)
InChIKeyFAPSFIRZJBCLNA-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.78
Rot. Bonds6

About 1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea

1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea (PubChem CID 137001785) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea
PubChem CID137001785
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea
SMILESCc1cc(=O)[nH]c(NCCNC(=O)NC(C)(C)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H33N5O2/c1-13-6-17(27)25-18(24-13)22-4-5-23-19(28)26-20(2,3)21-10-14-7-15(11-21)9-16(8-14)12-21/h6,14-16H,4-5,7-12H2,1-3H3,(H2,23,26,28)(H2,22,24,25,27)
InChIKeyFAPSFIRZJBCLNA-UHFFFAOYSA-N
XLogP2.78
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea with MolForge

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Related Compounds

(1R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclohex-3-ene-1-carboxamide
CID 136782473
(2R)-2-amino-3-methyl-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]butanamide
CID 136662261
(2R)-2-amino-3-methyl-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]butanamide;hydrochloride
CID 154901897
3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide
CID 136665226
trans-(1R,3S)-3-N,3-N,1,2,2-pentamethyl-1-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclopentane-1,3-dicarboxamide
CID 135914874
cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 136664918
1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide
CID 136662049
2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide
CID 136665349
(2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide
CID 136864153
(3R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
CID 136916442
2-(ethylamino)-4-methyl-1H-pyrimidin-6-one
CID 135840406
2-[2-(dimethylamino)ethylamino]-4-methyl-1H-pyrimidin-6-one
CID 135462793

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea?
The IUPAC name of 1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea (CID 137001785) is 1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea.
What is the SMILES notation for 1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea?
The canonical SMILES for 1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea is Cc1cc(=O)[nH]c(NCCNC(=O)NC(C)(C)C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea?
The InChIKey is FAPSFIRZJBCLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-13-6-17(27)25-18(24-13)22-4-5-23-19(28)26-20(2,3)21-10-14-7-15(11-21)9-16(8-14)12-21/h6,14-16H,4-5,7-12H2,1-3H3,(H2,23,26,28)(H2,22,24,25,27).
What are the key properties of 1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea?
1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea has a molecular weight of 387.53 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea is sourced from PubChem (CID 137001785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).