4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde

C14H21ClN4O — CID 80732605

IUPAC4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCC2CCN(C(C)C)C2)n1
InChIInChI=1S/C14H21ClN4O/c1-9(2)19-5-4-11(7-19)6-16-14-12(8-20)13(15)17-10(3)18-14/h8-9,11H,4-7H2,1-3H3,(H,16,17,18)
InChIKeyOUPFGMBXQCABPD-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.39
Rot. Bonds5

About 4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde (PubChem CID 80732605) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde
PubChem CID80732605
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCC2CCN(C(C)C)C2)n1
InChIInChI=1S/C14H21ClN4O/c1-9(2)19-5-4-11(7-19)6-16-14-12(8-20)13(15)17-10(3)18-14/h8-9,11H,4-7H2,1-3H3,(H,16,17,18)
InChIKeyOUPFGMBXQCABPD-UHFFFAOYSA-N
XLogP2.39
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde
CID 66366537
4-chloro-2-methyl-6-[(1-methylpiperidin-3-yl)methylamino]pyrimidine-5-carbaldehyde
CID 80732693
4-chloro-6-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80725369
4-chloro-2-methyl-6-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 114516480
4-chloro-2-methyl-6-[(1-propan-2-ylcyclopropyl)methylamino]pyrimidine-5-carbaldehyde
CID 114114412
4-chloro-6-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyrimidine-5-carbaldehyde
CID 114152164
6-chloro-4-N-methyl-2-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 80816997
2-chloro-6-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidin-4-amine
CID 62482811
4-chloro-6-[2-(cyclopropylmethoxy)ethylamino]-2-methylpyrimidine-5-carbaldehyde
CID 114098545
3-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]quinolin-2-amine
CID 63229429
2-N,5-dimethyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
CID 80816729
4-chloro-6-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-methylpyrimidine-5-carbaldehyde
CID 80726070

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde (CID 80732605) is 4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCC2CCN(C(C)C)C2)n1.
What is the InChIKey of 4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde?
The InChIKey is OUPFGMBXQCABPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-9(2)19-5-4-11(7-19)6-16-14-12(8-20)13(15)17-10(3)18-14/h8-9,11H,4-7H2,1-3H3,(H,16,17,18).
What are the key properties of 4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde has a molecular weight of 296.80 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).