4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate

C25H41N5O3 — CID 71257382

IUPAC4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate
SMILESCCCC(CO)NC1=N[C@@H](N)N(Cc2ccc(CC(=O)OCCCCN(C)C)cc2)C(C)=C1
InChIInChI=1S/C25H41N5O3/c1-5-8-22(18-31)27-23-15-19(2)30(25(26)28-23)17-21-11-9-20(10-12-21)16-24(32)33-14-7-6-13-29(3)4/h9-12,15,22,25,31H,5-8,13-14,16-18,26H2,1-4H3,(H,27,28)/t22?,25-/m1/s1
InChIKeyKPBJBFKPIWPQKV-NRWPOFLRSA-N
MW459.64 g/mol
LogP2.22
Rot. Bonds13

About 4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate

4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate (PubChem CID 71257382) has the molecular formula C25H41N5O3 and a molecular weight of 459.64 g/mol. Its IUPAC name is 4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate
PubChem CID71257382
Molecular FormulaC25H41N5O3
Molecular Weight459.64 g/mol
Exact Mass459.32
IUPAC Name4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate
SMILESCCCC(CO)NC1=N[C@@H](N)N(Cc2ccc(CC(=O)OCCCCN(C)C)cc2)C(C)=C1
InChIInChI=1S/C25H41N5O3/c1-5-8-22(18-31)27-23-15-19(2)30(25(26)28-23)17-21-11-9-20(10-12-21)16-24(32)33-14-7-6-13-29(3)4/h9-12,15,22,25,31H,5-8,13-14,16-18,26H2,1-4H3,(H,27,28)/t22?,25-/m1/s1
InChIKeyKPBJBFKPIWPQKV-NRWPOFLRSA-N
XLogP2.22
TPSA103.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate?
The IUPAC name of 4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate (CID 71257382) is 4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate.
What is the SMILES notation for 4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate?
The canonical SMILES for 4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate is CCCC(CO)NC1=N[C@@H](N)N(Cc2ccc(CC(=O)OCCCCN(C)C)cc2)C(C)=C1.
What is the InChIKey of 4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate?
The InChIKey is KPBJBFKPIWPQKV-NRWPOFLRSA-N. The full InChI is InChI=1S/C25H41N5O3/c1-5-8-22(18-31)27-23-15-19(2)30(25(26)28-23)17-21-11-9-20(10-12-21)16-24(32)33-14-7-6-13-29(3)4/h9-12,15,22,25,31H,5-8,13-14,16-18,26H2,1-4H3,(H,27,28)/t22?,25-/m1/s1.
What are the key properties of 4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate?
4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate has a molecular weight of 459.64 g/mol, XLogP of 2.22, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl 2-[4-[[(2S)-2-amino-4-(1-hydroxypentan-2-ylamino)-6-methyl-2H-pyrimidin-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 71257382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).